Azinphos-ethyl_CONF21_gas

Title:	Azinphos-ethyl_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387535
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF21_gas
S	1.678262	1.962289	-0.654586
S	3.721408	-0.399960	0.506169
P	2.017559	-0.062003	-0.299798
O	1.725596	-0.678084	-1.742800
O	0.734708	-0.556877	0.542338
O	-1.264006	2.686469	0.544001
N	-0.930601	1.179448	-1.116619
N	-1.189303	0.031778	-1.771153
N	-2.003832	-0.790924	-1.317548
C	0.152988	1.941705	-1.677179
C	-2.451798	0.627554	0.603318
C	-1.527046	1.609641	0.062814
C	-2.643887	-0.550271	-0.115510
C	-3.118866	0.834869	1.809794
C	-3.511602	-1.530637	0.371973
C	2.067577	-2.028142	-2.088876
C	0.768810	-0.737222	1.964739
C	-3.967962	-0.139776	2.288187
C	-4.163570	-1.322436	1.567038
C	1.138376	-3.052639	-1.476422
C	0.878535	0.557843	2.738259
H	0.367988	1.531417	-2.658977
H	-0.122501	2.991426	-1.765716
H	-2.959874	1.756103	2.353812
H	-3.651025	-2.436692	-0.202178
H	2.004977	-2.054701	-3.175813
H	3.105990	-2.217921	-1.805545
H	-0.166478	-1.247602	2.195812
H	1.595148	-1.404255	2.221067
H	-4.488954	0.009768	3.224352
H	-4.834321	-2.079172	1.951712
H	1.274653	-3.135859	-0.398986
H	0.095095	-2.812379	-1.676782
H	1.353029	-4.029793	-1.910801
H	0.798739	0.338827	3.803703
H	1.839673	1.043593	2.573690
H	0.089725	1.261917	2.478911

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.082968
S1	C10	1.836459
S2	P3	1.914915
P3	O5	1.612390
P3	O4	1.595949
O4	C16	1.435053
O5	C17	1.434194
O6	C12	1.208424
N7	N8	1.346287
N7	C12	1.389919
N7	C10	1.438551
N8	N9	1.243404
N9	C13	1.382924
C10	H22	1.085582
C10	H23	1.088874
C11	C14	1.394110
C11	C12	1.453205
C11	C13	1.393156
C13	C15	1.397028
C14	H24	1.081622
C14	C18	1.378317
C15	C19	1.377167
C15	H25	1.081676
C16	H27	1.092975
C16	H26	1.089062
C16	C20	1.512649
C17	H29	1.092461
C17	C21	1.512470
C17	H28	1.090250
C18	C19	1.398929
C18	H30	1.081758
C19	H31	1.081911
C20	H33	1.089176
C20	H32	1.089204
C20	H34	1.090684
C21	H36	1.089414
C21	H35	1.090645
C21	H37	1.088670

Total SCF energy

	Value	Units
Total Energy	-1994.74092302	Eh
Nuclear Repulsion	2374.21457078	Eh
Electronic Energy	-4368.95549380	Eh
One Electron Energy	-7464.65371964	Eh
Two Electron Energy	3095.69822584	Eh
Potential Energy	-3983.87218340	Eh
Kinetic Energy	1989.13126038	Eh
Virial Ratio	2.00282016
Dispersion correction	-0.024004726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.29183	3.59689	-1.69494
y	-12.46351	11.45097	-1.01254
z	7.14668	-6.84112	0.30556
μ [Debye]			5.07814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74092302	Eh
Final Single Point Energy	-1994.76492775
Nuclear Repulsion	2374.21457078	Eh
Dispersion correction	-0.024004726	Eh

Report data

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